[3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone

C13H12F4O2 — CID 107288226

IUPAC[3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone
SMILESCC1(C(=O)c2ccc(C(F)(F)F)c(F)c2)CCCO1
InChIInChI=1S/C13H12F4O2/c1-12(5-2-6-19-12)11(18)8-3-4-9(10(14)7-8)13(15,16)17/h3-4,7H,2,5-6H2,1H3
InChIKeyTWDGNZSKVPVVOP-UHFFFAOYSA-N
MW276.23 g/mol
LogP3.60
Rot. Bonds2

About [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone

[3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone (PubChem CID 107288226) has the molecular formula C13H12F4O2 and a molecular weight of 276.23 g/mol. Its IUPAC name is [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone.

Molecular Properties

Compound Name[3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone
PubChem CID107288226
Molecular FormulaC13H12F4O2
Molecular Weight276.23 g/mol
Exact Mass276.08
IUPAC Name[3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone
SMILESCC1(C(=O)c2ccc(C(F)(F)F)c(F)c2)CCCO1
InChIInChI=1S/C13H12F4O2/c1-12(5-2-6-19-12)11(18)8-3-4-9(10(14)7-8)13(15,16)17/h3-4,7H,2,5-6H2,1H3
InChIKeyTWDGNZSKVPVVOP-UHFFFAOYSA-N
XLogP3.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone?
The IUPAC name of [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone (CID 107288226) is [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone.
What is the SMILES notation for [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone?
The canonical SMILES for [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone is CC1(C(=O)c2ccc(C(F)(F)F)c(F)c2)CCCO1.
What is the InChIKey of [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone?
The InChIKey is TWDGNZSKVPVVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4O2/c1-12(5-2-6-19-12)11(18)8-3-4-9(10(14)7-8)13(15,16)17/h3-4,7H,2,5-6H2,1H3.
What are the key properties of [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone?
[3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone has a molecular weight of 276.23 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(trifluoromethyl)phenyl]-(2-methyloxolan-2-yl)methanone is sourced from PubChem (CID 107288226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).